REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cay_1_G DATA FIRST_RESID 1 DATA SEQUENCE AXAEAAEKAA KYAAEAAEKA AKAXA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 4 E N 0.951 121.151 120.200 0.001 0.000 2.077 4 E HA -0.098 4.254 4.350 0.003 0.000 0.193 4 E C 2.206 178.806 176.600 0.000 0.000 0.989 4 E CA 1.391 57.792 56.400 0.001 0.000 0.800 4 E CB -0.323 29.377 29.700 -0.000 0.000 0.746 4 E HN 0.675 nan 8.360 nan 0.000 0.452 5 A N 1.560 124.378 122.820 -0.004 0.000 1.930 5 A HA -0.045 4.277 4.320 0.003 0.000 0.217 5 A C 2.425 180.006 177.584 -0.005 0.000 1.175 5 A CA 1.829 53.861 52.037 -0.009 0.000 0.627 5 A CB -0.475 18.517 19.000 -0.013 0.000 0.815 5 A HN 0.263 nan 8.150 nan 0.000 0.443 6 A N -0.370 122.450 122.820 0.000 0.000 1.898 6 A HA -0.169 4.152 4.320 0.003 0.000 0.216 6 A C 2.031 179.623 177.584 0.013 0.000 1.181 6 A CA 1.742 53.782 52.037 0.006 0.000 0.620 6 A CB -0.510 18.494 19.000 0.006 0.000 0.819 6 A HN 0.667 nan 8.150 nan 0.000 0.442 7 E N -0.064 120.143 120.200 0.012 0.000 2.077 7 E HA -0.248 4.103 4.350 0.003 0.000 0.193 7 E C 2.083 178.699 176.600 0.027 0.000 0.989 7 E CA 1.530 57.941 56.400 0.018 0.000 0.800 7 E CB -0.143 29.565 29.700 0.013 0.000 0.746 7 E HN 0.634 nan 8.360 nan 0.000 0.452 8 K N 0.087 120.500 120.400 0.022 0.000 2.057 8 K HA -0.139 4.183 4.320 0.003 0.000 0.207 8 K C 2.034 178.665 176.600 0.052 0.000 1.049 8 K CA 1.213 57.518 56.287 0.030 0.000 0.931 8 K CB -0.183 32.322 32.500 0.008 0.000 0.714 8 K HN 0.145 nan 8.250 nan 0.000 0.440 9 A N 1.026 123.864 122.820 0.030 0.000 1.898 9 A HA -0.062 4.260 4.320 0.003 0.000 0.216 9 A C 2.332 179.978 177.584 0.103 0.000 1.181 9 A CA 1.757 53.822 52.037 0.047 0.000 0.620 9 A CB -0.782 18.225 19.000 0.012 0.000 0.819 9 A HN 0.492 nan 8.150 nan 0.000 0.442 10 A N -0.123 122.737 122.820 0.067 0.000 1.902 10 A HA -0.150 4.172 4.320 0.003 0.000 0.217 10 A C 2.098 179.724 177.584 0.069 0.000 1.181 10 A CA 1.792 53.866 52.037 0.061 0.000 0.623 10 A CB -0.421 18.601 19.000 0.037 0.000 0.818 10 A HN 0.543 nan 8.150 nan 0.000 0.443 11 K N -1.751 118.692 120.400 0.072 0.000 2.057 11 K HA -0.174 4.148 4.320 0.003 0.000 0.207 11 K C 1.950 178.605 176.600 0.092 0.000 1.049 11 K CA 1.716 58.042 56.287 0.066 0.000 0.931 11 K CB -0.391 32.145 32.500 0.060 0.000 0.714 11 K HN 0.624 nan 8.250 nan 0.000 0.440 12 Y N 1.383 121.683 120.300 -0.000 0.000 2.165 12 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 12 Y C 2.243 178.143 175.900 -0.000 0.000 1.155 12 Y CA 1.582 59.682 58.100 -0.000 0.000 1.164 12 Y CB -0.230 38.230 38.460 -0.000 0.000 0.978 12 Y HN 0.065 nan 8.280 nan 0.000 0.513 13 A N 0.387 123.284 122.820 0.128 0.000 1.902 13 A HA -0.159 4.163 4.320 0.003 0.000 0.217 13 A C 2.397 179.962 177.584 -0.032 0.000 1.181 13 A CA 1.909 53.968 52.037 0.036 0.000 0.623 13 A CB -1.513 17.530 19.000 0.072 0.000 0.818 13 A HN 0.611 nan 8.150 nan 0.000 0.443 14 A N -0.441 122.371 122.820 -0.014 0.000 1.902 14 A HA -0.155 4.166 4.320 0.003 0.000 0.217 14 A C 1.953 179.503 177.584 -0.056 0.000 1.181 14 A CA 1.671 53.693 52.037 -0.025 0.000 0.623 14 A CB -0.438 18.558 19.000 -0.007 0.000 0.818 14 A HN 0.482 nan 8.150 nan 0.000 0.443 15 E N -0.050 120.098 120.200 -0.086 0.000 2.077 15 E HA -0.146 4.206 4.350 0.003 0.000 0.193 15 E C 2.351 178.859 176.600 -0.153 0.000 0.989 15 E CA 1.227 57.558 56.400 -0.115 0.000 0.800 15 E CB -0.545 29.073 29.700 -0.137 0.000 0.746 15 E HN 0.586 nan 8.360 nan 0.000 0.452 16 A N 1.504 124.193 122.820 -0.219 0.000 1.902 16 A HA -0.060 4.261 4.320 0.003 0.000 0.217 16 A C 2.427 179.948 177.584 -0.104 0.000 1.181 16 A CA 1.960 53.879 52.037 -0.197 0.000 0.623 16 A CB -0.525 18.331 19.000 -0.240 0.000 0.818 16 A HN 0.267 nan 8.150 nan 0.000 0.443 17 A N -0.347 122.426 122.820 -0.077 0.000 1.898 17 A HA -0.170 4.151 4.320 0.003 0.000 0.216 17 A C 2.040 179.599 177.584 -0.042 0.000 1.181 17 A CA 1.778 53.787 52.037 -0.046 0.000 0.620 17 A CB -0.539 18.443 19.000 -0.030 0.000 0.819 17 A HN 0.680 nan 8.150 nan 0.000 0.442 18 E N 0.076 120.248 120.200 -0.046 0.000 2.051 18 E HA -0.232 4.120 4.350 0.003 0.000 0.192 18 E C 1.937 178.514 176.600 -0.039 0.000 0.991 18 E CA 1.491 57.868 56.400 -0.037 0.000 0.799 18 E CB -0.134 29.544 29.700 -0.037 0.000 0.748 18 E HN 0.611 nan 8.360 nan 0.000 0.449 19 K N 0.039 120.408 120.400 -0.051 0.000 2.063 19 K HA -0.147 4.174 4.320 0.003 0.000 0.208 19 K C 2.154 178.732 176.600 -0.037 0.000 1.048 19 K CA 1.143 57.403 56.287 -0.046 0.000 0.928 19 K CB -0.156 32.307 32.500 -0.062 0.000 0.713 19 K HN 0.157 nan 8.250 nan 0.000 0.442 20 A N 1.420 124.217 122.820 -0.038 0.000 1.898 20 A HA -0.099 4.222 4.320 0.003 0.000 0.216 20 A C 2.363 179.934 177.584 -0.021 0.000 1.181 20 A CA 1.755 53.775 52.037 -0.028 0.000 0.620 20 A CB -0.654 18.330 19.000 -0.027 0.000 0.819 20 A HN 0.333 nan 8.150 nan 0.000 0.442 21 A N -0.040 122.767 122.820 -0.022 0.000 1.877 21 A HA -0.186 4.135 4.320 0.003 0.000 0.216 21 A C 2.119 179.694 177.584 -0.015 0.000 1.186 21 A CA 1.913 53.940 52.037 -0.017 0.000 0.620 21 A CB -0.455 18.536 19.000 -0.016 0.000 0.822 21 A HN 0.542 nan 8.150 nan 0.000 0.443 22 K N -0.162 120.227 120.400 -0.017 0.000 2.097 22 K HA 0.094 4.416 4.320 0.003 0.000 0.205 22 K C 1.312 177.904 176.600 -0.014 0.000 1.050 22 K CA 0.607 56.886 56.287 -0.015 0.000 0.938 22 K CB -0.391 32.098 32.500 -0.017 0.000 0.718 22 K HN 0.517 nan 8.250 nan 0.000 0.442 25 A N 0.000 122.815 122.820 -0.008 0.000 0.000 25 A HA 0.000 4.322 4.320 0.003 0.000 0.000 25 A CA 0.000 52.033 52.037 -0.007 0.000 0.000 25 A CB 0.000 18.995 19.000 -0.007 0.000 0.000 25 A HN 0.000 nan 8.150 nan 0.000 0.000